2-chloro-5-acetamido-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide

• ChemBase编号: 488892
• 分子式: C15H17ClN4O3
• 平均质量: 336.77348
• 单一同位素质量: 336.0989181
• SMILES: c1(C(=O)N(Cc2nc(on2)CC)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1cc(ccc1Cl)NC(=O)C)C
• InChI: InChI=1S/C15H17ClN4O3/c1-4-14-18-13(19-23-14)8-20(3)15(22)11-7-10(17-9(2)21)5-6-12(11)16/h5-7H,4,8H2,1-3H3,(H,17,21)
• InChIKey: DWRGVKYAZJQNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide
• 别名: 5-(acetylamino)-2-chloro-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.00912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9899801
• LogD (pH = 7.4): 1.9899801
• Log P: 1.9899802
• 摩尔折射率: 88.4046 cm^3
• 极化性: 32.04061 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.73
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5